ContaminantDB: Showing structure for CHEM006524: TRANS-2-METHYL-2-BUTENOIC ACID

125468
  -OEChem-09032120033D

15 14  0     0  0  0  0  0  0999 V2000
    2.0550   -0.7088    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    1.4726   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -0.2737    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    0.6294   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -1.7648   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.3593    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072    1.6921   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -2.2009    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -2.1983   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -2.0892   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.7235   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -0.6946    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    0.8989    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.3614    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125468

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
15 0.5
2 -0.57
3 -0.12
4 -0.29
5 0.14
6 0.14
7 0.71
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
1 6 hydrophobe
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001EA1C00000001

> <PUBCHEM_MMFF94_ENERGY>
9.2308

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18410292527381100369
21040471 1 18338797921956574145
24536 1 18194666284287726484
29004967 10 18265055725833746747
5084963 1 18201435852899855297
5460574 1 9295280647125240329

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.89
1.47
0.59
1.05
0.42
0
-0.59
0.01
-0.26
-0.01
0.05
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
246.577

> <PUBCHEM_SHAPE_VOLUME>
83.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006524: TRANS-2-METHYL-2-BUTENOIC ACID

Structure for CHEM006524: TRANS-2-METHYL-2-BUTENOIC ACID